A0070957 Screening compound: N-{[4-benzyl-5-({2-[5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-3-methylbenzamide

A0070957 Screening compound: N-{[4-benzyl-5-({2-[5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-3-methylbenzamide
A0070957 Screening compound: N-{[4-benzyl-5-({2-[5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-3-methylbenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0070957
N-{[4-benzyl-5-({2-[5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-3-methylbenzamide

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

A0070957

Molecular Formula

C33H29FN6O2S2 (C33 H29 FN6 O2 S2)

Compound Name

N-{[4-benzyl-5-({2-[5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-3-methylbenzamide

IUPAC name

N-{[4-benzyl-5-({2-[5-(4-fluorophenyl)-3-(thiophen-2-yl)-45-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-124-triazol-3-yl]methyl}-3-methylbenzamide

SMILES

Cc1cccc(C(NCc(n2Cc3ccccc3)nnc2SCC(N(C(C2)c(cc3)ccc3F)N=C2c2cccs2)=O)=O)c1

InChI

InChI=1S/C33H29FN6O2S2/c1-22-7-5-10-25(17-22)32(42)35-19-30-36-37-33(39(30)20-23-8-3-2-4-9-23)44-21-31(41)40-28(24-12-14-26(34)15-13-24)18-27(38-40)29-11-6-16-43-29/h2-17,28H,18-21H2,1H3,(H,35,42)/t28-/m1/s1

InChI Key

HHIXUXRQNGMLDI-MUUNZHRXSA-N

MDL Number (MFCD)

MFCD02650532

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

624.76

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

6.096

Distribution Coefficient, logD

6.096

Water Solubility, LogSw

-5.54

Polar Surface Area

77.269

Acid Dissociation Constant (pKa)

11.99

Base Dissociation Constant (pKb)

-0.46

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

18.20

A0070957 in Drug Discovery

Included in Screening Libraries

MCL1 Targeted Library (12200 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic

References: we are preparing a list of scientific research reports with A0070957 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0070957?
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What is the minimum amount of A0070957 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0070957
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0070957
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of A0070957 available by request